sid int64 0 10.4M | source_alex_id int64 1,000k 11.7M | formula stringlengths 1 21 | natoms int64 1 236 | energy_total_eV float64 -15,761.64 -0 | energy_linref_eV float64 -15,686.61 569 |
|---|---|---|---|---|---|
10,700 | 3,300,611 | CsHg8 | 9 | -2.575001 | -0.516533 |
10,701 | 3,300,611 | CsHg8 | 9 | -2.070531 | -0.012063 |
10,702 | 3,300,611 | CsHg8 | 9 | -1.842291 | 0.216178 |
10,703 | 3,300,611 | CsHg8 | 9 | -1.776774 | 0.281695 |
10,704 | 3,298,504 | CsHg4 | 5 | -3.116561 | -1.391921 |
10,705 | 3,298,504 | CsHg4 | 5 | -3.053332 | -1.328692 |
10,706 | 3,286,587 | Cs2Hg17 | 19 | -9.356275 | -5.155881 |
10,707 | 3,286,587 | Cs2Hg17 | 19 | -9.168159 | -4.967764 |
10,708 | 3,290,084 | Cs4Hg3 | 7 | -5.686644 | 0.126974 |
10,709 | 3,290,084 | Cs4Hg3 | 7 | -5.649432 | 0.164186 |
10,710 | 3,294,997 | Cs4Hg2 | 6 | -4.933044 | 0.797117 |
10,711 | 3,294,997 | Cs4Hg2 | 6 | -5.021891 | 0.70827 |
10,712 | 3,294,997 | Cs4Hg2 | 6 | -4.753652 | 0.976509 |
10,713 | 3,294,997 | Cs4Hg2 | 6 | -4.613654 | 1.116506 |
10,714 | 3,286,367 | Cs2Hg13 | 15 | -7.393799 | -3.527233 |
10,715 | 3,286,367 | Cs2Hg13 | 15 | -7.242203 | -3.375637 |
10,716 | 3,286,367 | Cs2Hg13 | 15 | -7.097119 | -3.230553 |
10,717 | 3,299,854 | Er7In | 8 | -35.301069 | -1.393734 |
10,718 | 3,299,854 | Er7In | 8 | -35.153586 | -1.246251 |
10,719 | 3,299,854 | Er7In | 8 | -32.555995 | 1.35134 |
10,720 | 3,299,854 | Er7In | 8 | -31.632929 | 2.274406 |
10,721 | 3,299,854 | Er7In | 8 | -17.209017 | 16.698318 |
10,722 | 3,299,854 | Er7In | 8 | -10.589716 | 23.317619 |
10,723 | 3,296,907 | Ce2Mg6 | 8 | -20.868936 | 3.044145 |
10,724 | 3,296,907 | Ce2Mg6 | 8 | -20.855833 | 3.057247 |
10,725 | 3,298,408 | CeMg4 | 5 | -12.156274 | 1.537906 |
10,726 | 3,298,408 | CeMg4 | 5 | -12.146489 | 1.547691 |
10,727 | 3,294,317 | Ni12Tm | 13 | -75.516169 | -2.940331 |
10,728 | 3,294,317 | Ni12Tm | 13 | -75.124057 | -2.54822 |
10,729 | 3,294,317 | Ni12Tm | 13 | -75.055846 | -2.480008 |
10,730 | 3,297,937 | Ni2Tm8 | 10 | -48.76499 | -2.479577 |
10,731 | 3,297,937 | Ni2Tm8 | 10 | -48.765014 | -2.4796 |
10,732 | 3,291,371 | Ni6Tm14 | 20 | -103.3147 | -8.104554 |
10,733 | 3,291,371 | Ni6Tm14 | 20 | -103.199944 | -7.989797 |
10,734 | 3,286,709 | Ni8Tm12 | 20 | -106.693607 | -8.844142 |
10,735 | 3,286,709 | Ni8Tm12 | 20 | -106.51754 | -8.668075 |
10,736 | 3,288,426 | Ni4Tm10 | 14 | -72.157136 | -5.773965 |
10,737 | 3,288,426 | Ni4Tm10 | 14 | -72.089255 | -5.706085 |
10,738 | 3,296,889 | Ni9Tm3 | 12 | -70.842797 | -6.590547 |
10,739 | 3,296,889 | Ni9Tm3 | 12 | -70.842317 | -6.590068 |
10,740 | 3,295,925 | B2Tc4 | 6 | -56.488931 | -3.451563 |
10,741 | 3,295,925 | B2Tc4 | 6 | -56.488109 | -3.450741 |
10,742 | 3,287,917 | Cs6Sb4 | 10 | -24.527498 | 1.342887 |
10,743 | 3,287,917 | Cs6Sb4 | 10 | -24.52789 | 1.342495 |
10,744 | 3,288,051 | Cs4Sb6 | 10 | -31.093888 | 0.75763 |
10,745 | 3,288,051 | Cs4Sb6 | 10 | -31.093888 | 0.75763 |
10,746 | 3,293,563 | Dy2Er2 | 4 | -18.27504 | -0.398236 |
10,747 | 3,293,563 | Dy2Er2 | 4 | -18.273401 | -0.396597 |
10,748 | 3,291,376 | Ga6La14 | 20 | -94.005447 | -2.118133 |
10,749 | 3,291,376 | Ga6La14 | 20 | -93.998305 | -2.110991 |
10,750 | 3,289,005 | Au14Sr4 | 18 | -61.772039 | -6.421122 |
10,751 | 3,289,005 | Au14Sr4 | 18 | -61.698125 | -6.347208 |
10,752 | 3,286,749 | Au2Sr3 | 5 | -14.661481 | -1.088836 |
10,753 | 3,286,749 | Au2Sr3 | 5 | -14.644987 | -1.072341 |
10,754 | 3,294,350 | Au12Sr | 13 | -43.490649 | -1.712378 |
10,755 | 3,294,350 | Au12Sr | 13 | -43.432073 | -1.653801 |
10,756 | 3,296,528 | Cu4Tm12 | 16 | -70.733954 | -3.378007 |
10,757 | 3,296,528 | Cu4Tm12 | 16 | -70.678576 | -3.322629 |
10,758 | 3,298,453 | Cu16Tm4 | 20 | -86.00494 | -8.623965 |
10,759 | 3,298,453 | Cu16Tm4 | 20 | -85.472885 | -8.09191 |
10,760 | 3,297,904 | Cu2Tm8 | 10 | -43.837261 | -1.430068 |
10,761 | 3,297,904 | Cu2Tm8 | 10 | -43.805823 | -1.39863 |
10,762 | 3,288,357 | Cu4Tm10 | 14 | -63.108068 | -4.48134 |
10,763 | 3,288,357 | Cu4Tm10 | 14 | -63.044212 | -4.417484 |
10,764 | 3,294,296 | Cu12Tm | 13 | -54.764199 | -5.457687 |
10,765 | 3,294,296 | Cu12Tm | 13 | -54.615995 | -5.309483 |
10,766 | 3,294,296 | Cu12Tm | 13 | -54.360158 | -5.053645 |
10,767 | 3,288,480 | Au10Be4 | 14 | -49.045105 | -0.916343 |
10,768 | 3,288,480 | Au10Be4 | 14 | -49.032197 | -0.903435 |
10,769 | 3,293,254 | Au7Be5 | 12 | -42.162322 | -0.080544 |
10,770 | 3,293,254 | Au7Be5 | 12 | -42.146571 | -0.064793 |
10,771 | 3,286,985 | Au6Be4 | 10 | -34.705332 | 0.274939 |
10,772 | 3,286,985 | Au6Be4 | 10 | -34.6915 | 0.288771 |
10,773 | 3,291,431 | Mo6Nb14 | 20 | -201.449361 | -2.156111 |
10,774 | 3,291,431 | Mo6Nb14 | 20 | -201.44936 | -2.15611 |
10,775 | 3,287,178 | Mo8Nb12 | 20 | -198.504705 | 0.28222 |
10,776 | 3,287,178 | Mo8Nb12 | 20 | -198.500927 | 0.285999 |
10,777 | 3,286,049 | Mo2Nb13 | 15 | -140.810378 | 9.292465 |
10,778 | 3,286,049 | Mo2Nb13 | 15 | -140.810735 | 9.292108 |
10,779 | 3,297,723 | Pt8Re2 | 10 | -72.040133 | 3.699482 |
10,780 | 3,297,723 | Pt8Re2 | 10 | -72.025511 | 3.714104 |
10,781 | 3,295,795 | Pt4Re2 | 6 | -49.240231 | 0.088373 |
10,782 | 3,295,795 | Pt4Re2 | 6 | -49.234288 | 0.094316 |
10,783 | 3,291,721 | Au8Mg3 | 11 | -32.30196 | -0.792059 |
10,784 | 3,291,721 | Au8Mg3 | 11 | -32.302781 | -0.79288 |
10,785 | 3,287,330 | Au12Mg8 | 20 | -59.409118 | -6.062527 |
10,786 | 3,287,330 | Au12Mg8 | 20 | -59.403941 | -6.057351 |
10,787 | 3,285,769 | Pb13Sn2 | 15 | -55.767692 | -1.43411 |
10,788 | 3,285,769 | Pb13Sn2 | 15 | -55.760363 | -1.42678 |
10,789 | 3,288,003 | Er3N2 | 5 | -37.229901 | -5.605745 |
10,790 | 3,288,003 | Er3N2 | 5 | -37.222509 | -5.598353 |
10,791 | 3,297,896 | Sn2Tm8 | 10 | -44.40678 | -1.319405 |
10,792 | 3,297,896 | Sn2Tm8 | 10 | -44.406275 | -1.318901 |
10,793 | 3,288,153 | Os4Re6 | 10 | -112.667277 | -2.07935 |
10,794 | 3,288,153 | Os4Re6 | 10 | -112.665446 | -2.07752 |
10,795 | 3,297,379 | Au8In2 | 10 | -32.103481 | -0.324415 |
10,796 | 3,297,379 | Au8In2 | 10 | -32.091503 | -0.312437 |
10,797 | 3,289,259 | Au13In3 | 16 | -51.917641 | -0.96192 |
10,798 | 3,289,259 | Au13In3 | 16 | -51.832577 | -0.876855 |
10,799 | 3,289,004 | Au14In4 | 18 | -57.204947 | -0.221061 |
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